(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide

C37H68N2O3 — CID 10121222

IUPAC(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(=O)NC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C37H68N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)38-37(42)39-36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H2,38,39,40,41,42)/b19-17+,20-18+
InChIKeyFQRXWGFPTCMYPZ-XPWSMXQVSA-N
MW588.96 g/mol
LogP11.41
Rot. Bonds30

About (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide

(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide (PubChem CID 10121222) has the molecular formula C37H68N2O3 and a molecular weight of 588.96 g/mol. Its IUPAC name is (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
PubChem CID10121222
Molecular FormulaC37H68N2O3
Molecular Weight588.96 g/mol
Exact Mass588.52
IUPAC Name(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(=O)NC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C37H68N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)38-37(42)39-36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H2,38,39,40,41,42)/b19-17+,20-18+
InChIKeyFQRXWGFPTCMYPZ-XPWSMXQVSA-N
XLogP11.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(octadec-9-enoylcarbamothioyl)octadec-9-enamide
CID 173415612
N-prop-2-enoyloctadec-9-enamide
CID 173156357
N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
CID 5474175
(E)-N-carbamothioyloctadec-9-enamide
CID 5474176
4-(octadec-9-enoylamino)-4-oxobut-2-enoic acid
CID 154198656
N-decanoyldecanamide
CID 87914075
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
(Z)-N-chlorooctadec-9-enamide
CID 174372147
(E)-octadec-9-enehydrazide
CID 6281873
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide?
The IUPAC name of (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide (CID 10121222) is (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(=O)NC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide?
The InChIKey is FQRXWGFPTCMYPZ-XPWSMXQVSA-N. The full InChI is InChI=1S/C37H68N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)38-37(42)39-36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H2,38,39,40,41,42)/b19-17+,20-18+.
What are the key properties of (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide?
(E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide has a molecular weight of 588.96 g/mol, XLogP of 11.41, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(E)-octadec-9-enoyl]carbamoyl]octadec-9-enamide is sourced from PubChem (CID 10121222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).